4-(1-methyl-1H-imidazol-2-yl)-1-[2-(pyrrolidin-1-yl)benzoyl]piperidine

• ChemBase编号: 539787
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)C)CC2)c(N2CCCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1CCCC1)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C20H26N4O/c1-22-15-10-21-19(22)16-8-13-24(14-9-16)20(25)17-6-2-3-7-18(17)23-11-4-5-12-23/h2-3,6-7,10,15-16H,4-5,8-9,11-14H2,1H3
• InChIKey: ORXFEKOJOUHBDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-imidazol-2-yl)-1-[2-(pyrrolidin-1-yl)benzoyl]piperidine
• IUPAC传统名: 4-(1-methylimidazol-2-yl)-1-[2-(pyrrolidin-1-yl)benzoyl]piperidine
• 别名: 4-(1-methyl-1H-imidazol-2-yl)-1-[2-(1-pyrrolidinyl)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5866828
• LogD (pH = 7.4): 2.250413
• Log P: 2.2830524
• 摩尔折射率: 100.9878 cm^3
• 极化性: 37.58352 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.17
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3